I would like to run non collinear calculations on a nanoparticle with 200 atoms.
For a non-collinear setup, three values must be supplied for each ion in the MAGMOM line.
However, in the MAGMOM line, only the values for the first 41 atoms are taken into account.
Thus, is there a limit for the size of the calculated system via the non collinear calculations?
If there is no limit, how the three values must be supplied?
The MAGMOM line will be very long.
Thank you in advance
Demeter
non collinear calculations
Moderators: Global Moderator, Moderator
-
dtzeli
- Newbie
- Posts: 2
- Joined: Wed Apr 17, 2013 3:04 pm
- License Nr.: 1247
- Location: Athens, Greece
- Contact:
non collinear calculations
Last edited by dtzeli on Thu Feb 06, 2014 3:56 pm, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
non collinear calculations
Have a look at:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?3.1941
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?3.1941
Last edited by admin on Fri Feb 07, 2014 2:02 pm, edited 1 time in total.
-
dtzeli
- Newbie
- Posts: 2
- Joined: Wed Apr 17, 2013 3:04 pm
- License Nr.: 1247
- Location: Athens, Greece
- Contact:
non collinear calculations
Thank you very much
Demeter
Demeter
Last edited by dtzeli on Fri Feb 07, 2014 3:07 pm, edited 1 time in total.